1-methyl-3-(2-pyridin-4-ylethyl)thiourea

C9H13N3S — CID 116507585

IUPAC1-methyl-3-(2-pyridin-4-ylethyl)thiourea
SMILESCNC(=S)NCCc1ccncc1
InChIInChI=1S/C9H13N3S/c1-10-9(13)12-7-4-8-2-5-11-6-3-8/h2-3,5-6H,4,7H2,1H3,(H2,10,12,13)
InChIKeyLRRPQMDTBRCXLS-UHFFFAOYSA-N
MW195.29 g/mol
LogP0.72
Rot. Bonds3

About 1-methyl-3-(2-pyridin-4-ylethyl)thiourea

1-methyl-3-(2-pyridin-4-ylethyl)thiourea (PubChem CID 116507585) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-methyl-3-(2-pyridin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-methyl-3-(2-pyridin-4-ylethyl)thiourea
PubChem CID116507585
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name1-methyl-3-(2-pyridin-4-ylethyl)thiourea
SMILESCNC(=S)NCCc1ccncc1
InChIInChI=1S/C9H13N3S/c1-10-9(13)12-7-4-8-2-5-11-6-3-8/h2-3,5-6H,4,7H2,1H3,(H2,10,12,13)
InChIKeyLRRPQMDTBRCXLS-UHFFFAOYSA-N
XLogP0.72
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-methyl-3-(2-pyridin-4-ylethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-[2-(pyridin-4-ylmethylamino)ethyl]thiourea
CID 21441086
1-methyl-3-(pyridin-4-ylmethyl)thiourea
CID 2725230
1-(2-phenylethyl)-3-(pyridin-4-ylmethyl)thiourea
CID 4968462
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618
1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea
CID 141036087
1-methyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 7943075
2-pyridin-4-ylethylcarbamothioic S-acid
CID 115170339
(2R)-2-hydroxy-N-(2-pyridin-4-ylethyl)propanamide
CID 99965178
1-methyl-3-[2-(2-methylpyrazol-3-yl)ethyl]thiourea
CID 104693337
N-methyl-N'-(2-pyridin-4-ylethyl)methanediamine
CID 115227249
1-methyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-5-pyridin-4-ylpentan-3-ylidene]amino]thiourea
CID 167361236
2-hydroxy-N-(2-pyridin-4-ylethyl)acetamide
CID 83816903

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-pyridin-4-ylethyl)thiourea?
The IUPAC name of 1-methyl-3-(2-pyridin-4-ylethyl)thiourea (CID 116507585) is 1-methyl-3-(2-pyridin-4-ylethyl)thiourea.
What is the SMILES notation for 1-methyl-3-(2-pyridin-4-ylethyl)thiourea?
The canonical SMILES for 1-methyl-3-(2-pyridin-4-ylethyl)thiourea is CNC(=S)NCCc1ccncc1.
What is the InChIKey of 1-methyl-3-(2-pyridin-4-ylethyl)thiourea?
The InChIKey is LRRPQMDTBRCXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c1-10-9(13)12-7-4-8-2-5-11-6-3-8/h2-3,5-6H,4,7H2,1H3,(H2,10,12,13).
What are the key properties of 1-methyl-3-(2-pyridin-4-ylethyl)thiourea?
1-methyl-3-(2-pyridin-4-ylethyl)thiourea has a molecular weight of 195.29 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-pyridin-4-ylethyl)thiourea is sourced from PubChem (CID 116507585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).